============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 11 0.900 18.039 -11.986 -4.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4xD1 SER 28 HA 0.00 -0.12 0.21 -0.75 4.49 3.83 2x4xD1 SER 28 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 2x4xD1 SER 28 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2x4xD1 ALA 29 H 0.00 0.00 0.07 -0.55 8.40 7.93 2x4xD1 ALA 29 HA 0.00 0.06 0.31 -0.75 4.34 3.95 2x4xD1 ALA 29 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2x4xD1 PRO 30 HA 0.00 0.01 0.50 -0.51 4.44 4.45 2x4xD1 PRO 30 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2x4xD1 PRO 30 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 2x4xD1 PRO 30 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2x4xD1 PRO 30 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2x4xD1 PRO 30 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2x4xD1 PRO 30 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 2x4xD1 ALA 31 H 0.00 0.04 0.17 -0.55 8.40 8.07 2x4xD1 ALA 31 HA 0.00 0.07 0.52 -0.75 4.34 4.18 2x4xD1 ALA 31 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2x4xD1 THR 32 H 0.00 0.15 0.21 -0.55 8.28 8.10 2x4xD1 THR 32 HA 0.00 0.18 0.90 -0.75 4.39 4.72 2x4xD1 THR 32 HB 0.00 -0.04 0.13 -0.04 4.32 4.36 2x4xD1 THR 32 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 2x4xD1 GLY 33 H 0.00 0.10 0.09 -0.55 8.43 8.08 2x4xD1 GLY 33 HA2 0.00 0.12 0.72 -0.51 4.01 4.34 2x4xD1 GLY 33 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 2x4xD1 GLY 34 H 0.00 0.13 0.08 -0.55 8.43 8.09 2x4xD1 GLY 34 HA2 0.00 0.21 0.86 -0.51 4.01 4.57 2x4xD1 GLY 34 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 2x4xD1 VAL 35 H 0.00 0.08 0.08 -0.55 8.24 7.85 2x4xD1 VAL 35 HA 0.00 0.12 0.27 -0.75 4.13 3.77 2x4xD1 VAL 35 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 2x4xD1 VAL 35 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 2x4xD1 VAL 35 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2x4xD1 LYS 37 HA 0.01 -0.07 0.04 -0.75 4.32 3.54 2x4xD1 LYS 37 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2x4xD1 LYS 37 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2x4xD1 LYS 37 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2x4xD1 LYS 37 HG3 0.00 0.02 0.28 -0.04 1.46 1.72 2x4xD1 LYS 37 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2x4xD1 LYS 37 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2x4xD1 LYS 37 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2x4xD1 LYS 37 HE3 0.00 -0.00 0.04 -0.04 2.99 2.98 2x4xD1 PRO 38 HA 0.04 0.01 0.48 -0.51 4.44 4.46 2x4xD1 PRO 38 HB2 0.02 0.07 -0.05 -0.04 2.28 2.27 2x4xD1 PRO 38 HB3 0.03 -0.03 0.09 -0.04 2.02 2.06 2x4xD1 PRO 38 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2x4xD1 PRO 38 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2x4xD1 PRO 38 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 2x4xD1 PRO 38 HD3 0.01 0.10 0.12 -0.04 3.65 3.85 2x4xD1 HIS 39 H 0.13 0.04 0.08 -0.55 8.41 8.12 2x4xD1 HIS 39 HA 0.00 0.21 0.45 -0.75 4.63 4.54 2x4xD1 HIS 39 HB2 0.00 0.05 0.06 -0.04 3.26 3.34 2x4xD1 HIS 39 HB3 0.00 -0.02 0.11 -0.04 3.20 3.24 2x4xD1 HIS 39 HD2 0.00 0.03 0.02 -0.04 6.97 6.97 2x4xD1 HIS 39 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70